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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLi2Ta2O7 by Materials Project

Li2SrTa2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent SrO12 cuboctahedra, corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LiO5 trigonal bipyramids, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.04 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi2Ta2O7 by Materials Project

Li2SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.71 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LiTaO6 by Materials Project

Sr3LiTaO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.32 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.92 Å. Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li6Ta2O11 by Materials Project

Li6Sr3Ta2O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent TaO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with two equivalent TaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.88–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three Sr2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗